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PUBCHEM-ZINC03872045

 MMsINC code: MMs03080933
Type: Neutral
Formula: C7H9NO5
SMILES:   O=C1CC(NC(C1)C(O)=O)C(O)=O
InChI:   InChI=1/C7H9NO5/c9-3-1-4(6(10)11)8-5(2-3)7(12)13/h4-5,8H,1-2H2,(H,10,11)(H,12,13)/t4-,5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.2474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.151 g/mol  logS: 0.40681  SlogP: -1.1547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114064  Sterimol/B1: 2.55993  Sterimol/B2: 3.23491  Sterimol/B3: 3.6143
  Sterimol/B4: 4.77112  Sterimol/L: 11.2949 
 
 Surface and Volume Properties
  Accessible surface: 349.472  Positive charged surface: 199.283  Negative charged surface: 150.189  Volume: 152
  Hydrophobic surface: 103.463  Hydrophilic surface: 246.009
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03080934
PUBCHEM-ZINC03872045